(3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide

C35H39N3O4 — CID 98280312

About (3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 98280312) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is (3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 98280312
• Molecular Formula: C35H39N3O4
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.29
• IUPAC Name: (3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc(OC)c2c1cc1n2C[C@](C(=O)NC2CCCCCC2)(c2ccccc2)N(Cc2cccc(C)c2)C1=O
• InChI: InChI=1S/C35H39N3O4/c1-24-12-11-13-25(20-24)22-38-33(39)29-21-28-30(41-2)18-19-31(42-3)32(28)37(29)23-35(38,26-14-7-6-8-15-26)34(40)36-27-16-9-4-5-10-17-27/h6-8,11-15,18-21,27H,4-5,9-10,16-17,22-23H2,1-3H3,(H,36,40)/t35-/m1/s1
• InChIKey: LXLYZEKIYXATRU-PGUFJCEWSA-N
• XLogP: 6.36
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of (3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 98280312) is (3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for (3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for (3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc(OC)c2c1cc1n2C[C@](C(=O)NC2CCCCCC2)(c2ccccc2)N(Cc2cccc(C)c2)C1=O.

What is the InChIKey of (3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is LXLYZEKIYXATRU-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-24-12-11-13-25(20-24)22-38-33(39)29-21-28-30(41-2)18-19-31(42-3)32(28)37(29)23-35(38,26-14-7-6-8-15-26)34(40)36-27-16-9-4-5-10-17-27/h6-8,11-15,18-21,27H,4-5,9-10,16-17,22-23H2,1-3H3,(H,36,40)/t35-/m1/s1.

What are the key properties of (3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?

(3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 565.71 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 98280312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).